ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

C19H19ClN2O4S — CID 7521135

IUPACethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc(C)c1C
InChIInChI=1S/C19H19ClN2O4S/c1-4-26-19(25)22-17(24)16-11(2)12(3)27-18(16)21-15(23)10-9-13-7-5-6-8-14(13)20/h5-10H,4H2,1-3H3,(H,21,23)(H,22,24,25)/b10-9+
InChIKeyWSALEYMMGYPIPC-MDZDMXLPSA-N
MW406.89 g/mol
LogP4.56
Rot. Bonds5

About ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate

ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (PubChem CID 7521135) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
PubChem CID7521135
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Nameethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc(C)c1C
InChIInChI=1S/C19H19ClN2O4S/c1-4-26-19(25)22-17(24)16-11(2)12(3)27-18(16)21-15(23)10-9-13-7-5-6-8-14(13)20/h5-10H,4H2,1-3H3,(H,21,23)(H,22,24,25)/b10-9+
InChIKeyWSALEYMMGYPIPC-MDZDMXLPSA-N
XLogP4.56
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4,5-dimethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7521084
ethyl 4,5-dimethyl-2-(3-naphthalen-1-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 2906454
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
ethyl 2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 93030345
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxylate
CID 4157338
methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7520995
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4508704
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-4-methylthiophene-3-carboxamide
CID 4509123
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[3-(2-chlorophenyl)prop-2-enoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4668972

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate (CID 7521135) is ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc(C)c1C.
What is the InChIKey of ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
The InChIKey is WSALEYMMGYPIPC-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-4-26-19(25)22-17(24)16-11(2)12(3)27-18(16)21-15(23)10-9-13-7-5-6-8-14(13)20/h5-10H,4H2,1-3H3,(H,21,23)(H,22,24,25)/b10-9+.
What are the key properties of ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate?
ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate has a molecular weight of 406.89 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate is sourced from PubChem (CID 7521135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).